Tunable electronic and magnetic properties in BxNyCz nanohybrids: effect of domain segregation

Manna, Arun K. ; Pati, Swapan K. (2011) Tunable electronic and magnetic properties in BxNyCz nanohybrids: effect of domain segregation The Journal of Physical Chemistry C, 115 (21). pp. 10842-10850. ISSN 1932-7455

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp202195b

Related URL: http://dx.doi.org/10.1021/jp202195b

Abstract

Motivated by recent experimental realization of the hybrid nanostructures of graphene and hexagonal boron nitride (h-BN) sheet, we have investigated the modification in the electronic structure as well as structural and magnetic properties of two-dimensional sheets with BxNy and graphitic Cz nanodomains, with various shapes and sizes using ab initio density functional theory. We find that embedding of domain-segregated BxNy or Cz nanodomains of different shapes and sizes in graphene or h-BN sheet platform, respectively, is energetically less costly and thermodynamically favorable to synthesize under suitable experimental conditions. Among the various nanodomains, the hexagonal-shaped BxNy and Cz nanodomains patched with graphene and h-BN sheet, respectively, are found to be stabler compared to others. Moreover, both the shape and size of the embedded BxNy (Cz) nanodomains have significant effects in regulating the graphene (h-BN sheet) electronic structure. Interestingly, we find that the presence of triangular-shaped BxNy nanodomain in graphene results in tunable semiconducting, metallic, and half-metallic electronic state depending on nanodomain geometries and its concentrations. Our study clearly shows a variety of electronic states, suggesting potential routes for band-gap engineering of these hybrid BxNyCz nanomaterials for advanced device applications.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:60803
Deposited On:12 Sep 2011 07:25
Last Modified:12 Sep 2011 07:25

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